{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T17:39:28Z","timestamp":1790876368907,"version":"4.1.0"},"reference-count":58,"publisher":"American Chemical Society (ACS)","issue":"22","license":[{"start":{"date-parts":[[2020,5,28]],"date-time":"2020-05-28T00:00:00Z","timestamp":1590624000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/pubs.acs.org\/page\/policy\/authorchoice_ccby_termsofuse.html"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21301030"],"award-info":[{"award-number":["21301030"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21773030"],"award-info":[{"award-number":["21773030"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Innovation and Entrepreneurship Projects for High-level Talents of Quanzhou","award":["2017Z028"],"award-info":[{"award-number":["2017Z028"]}]},{"name":"Educational Commission Foundation of Fujian Province","award":["JAT170103"],"award-info":[{"award-number":["JAT170103"]}]},{"name":"Program for New Century Excellent Talents in Fujian Province University"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2020,6,9]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>H2S is abundantly available in nature, and it is a common byproduct in industries. Molybdenum sulfides have been proved to be active in the catalytic decomposition of hydrogen sulfide (H2S) to produce hydrogen. In this study, density functional theory (DFT) calculations are carried out to explore the reaction mechanisms of H2S with MS3 (M = Mo, W) clusters. The reaction mechanism of H2S with MoS3 is roughly the same as that of the reaction with WS3, and the free-energy profile of the reaction with MoS3 is slightly higher than that of the reaction with WS3. The overall driving forces (\u2212\u0394G) are positive, and the overall reaction barriers (\u0394Gb) are rather small, indicating that such H2 productions are product-favored. MS3 (M = Mo, W) clusters have clawlike structures, which have electrophilic metal sites to receive the approaching H2S molecule. After several hydrogen-atom transfer (HAT) processes, the final MS4\u00b7H2 (IM-4) complexes are formed, which could desorb H2 at a relatively low temperature. The singlet product MS4 clusters contain the singlet S2 moiety, similar to the adsorbed singlet S2 on the surface of sulfide catalysts. The theoretical results are compared with the experiments of heterogeneous catalytic decomposition of H2S by MoS2 catalysts. Our work may provide some insights into the optimal design of the relevant catalysts.<\/jats:p>","DOI":"10.1021\/acsomega.0c01430","type":"journal-article","created":{"date-parts":[[2020,5,28]],"date-time":"2020-05-28T22:37:40Z","timestamp":1590705460000},"page":"13324-13332","source":"Crossref","is-referenced-by-count":25,"title":["Exploring the Reaction Mechanism of H2S\nDecomposition with MS3 (M = Mo, W) Clusters"],"prefix":"10.1021","volume":"5","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4435-4145","authenticated-orcid":true,"given":"Bin","family":"Wang","sequence":"first","affiliation":[{"name":"Fuzhou University , , , ,","place":["Fuzhou, Fujian, P. R. China, 350108"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Si-Yuan","family":"Zhang","sequence":"additional","affiliation":[{"name":"Fuzhou University , , , ,","place":["Fuzhou, Fujian, P. R. China, 350108"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ling-Hong","family":"Ye","sequence":"additional","affiliation":[{"name":"Quanzhou Normal University , , , ,","place":["Quanzhou, Fujian, P. R. China, 362000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiao-Fei","family":"Zhang","sequence":"additional","affiliation":[{"name":"Fuzhou University , , , ,","place":["Fuzhou, Fujian, P. R. China, 350108"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yong-Fan","family":"Zhang","sequence":"additional","affiliation":[{"name":"Fuzhou University , , , ,","place":["Fuzhou, Fujian, P. R. China, 350108"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wen-Jie","family":"Chen","sequence":"additional","affiliation":[{"name":"Quanzhou Normal University , , , ,","place":["Quanzhou, Fujian, P. R. China, 362000"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2020,5,28]]},"reference":[{"key":"2026092106171854300_cit1","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.proci.2018.06.183","article-title":"Combustion\nResearch for Chemical Processing","volume":"37","author":"Haynes","year":"2019","journal-title":"Proc. Combust.\nInst."},{"key":"2026092106171854300_cit2","doi-asserted-by":"publisher","first-page":"21336","DOI":"10.1016\/j.ijhydene.2019.06.180","article-title":"Metal Sulfide-Based\nProcess Analysis for Hydrogen Generation from Hydrogen Sulfide Conversion","volume":"44","author":"Reddy","year":"2019","journal-title":"Int. J. Hydrogen Energy"},{"key":"2026092106171854300_cit3","doi-asserted-by":"publisher","first-page":"1299","DOI":"10.1016\/j.ijhydene.2018.10.035","article-title":"Hydrogen from Hydrogen\nSulfide: Towards a More Sustainable Hydrogen Economy","volume":"44","author":"De Crisci","year":"2019","journal-title":"Int. J. Hydrogen Energy"},{"key":"2026092106171854300_cit4","doi-asserted-by":"publisher","first-page":"7618","DOI":"10.1016\/j.ijhydene.2009.07.045","article-title":"Dissociation of H2S in\nNon-Equilibrium Gliding Arc \u201cTornado\u201d Discharge","volume":"34","author":"Nunnally","year":"2009","journal-title":"Int. J. Hydrogen Energy"},{"key":"2026092106171854300_cit5","doi-asserted-by":"publisher","first-page":"72","DOI":"10.1016\/j.jclepro.2016.04.139","article-title":"A Review on Hydrogen\nProduction from Hydrogen Sulphide by Chemical and Photochemical Methods","volume":"136","author":"Reverberi","year":"2016","journal-title":"J. Cleaner Prod."},{"key":"2026092106171854300_cit6","doi-asserted-by":"crossref","first-page":"161","DOI":"10.1007\/978-0-85729-151-6_8","article-title":"Membrane-Assisted\nCatalytic\nCracking of Hydrogen Sulphide (H2S)","volume-title":"Membrane Reactors for Hydrogen Production Processes","author":"Galuszka","year":"2011"},{"key":"2026092106171854300_cit7","doi-asserted-by":"publisher","first-page":"22852","DOI":"10.1016\/j.ijhydene.2018.10.164","article-title":"Catalytic Transformation\nof H2S for H2 Production","volume":"43","author":"Burra","year":"2018","journal-title":"Int.\nJ. Hydrogen Energy"},{"key":"2026092106171854300_cit8","doi-asserted-by":"publisher","first-page":"969","DOI":"10.1007\/s11244-013-0061-y","article-title":"Low Temperature Catalytic Decomposition\nof Hydrogen Sulfide into Hydrogen and Diatomic Gaseous Sulfur","volume":"56","author":"Startsev","year":"2013","journal-title":"Top. Catal."},{"key":"2026092106171854300_cit9","doi-asserted-by":"publisher","first-page":"511","DOI":"10.1134\/S002315841604011X","article-title":"Low-Temperature\nCatalytic Decomposition of Hydrogen Sulfide into Hydrogen and Diatomic\nGaseous Sulfur","volume":"57","author":"Startsev","year":"2016","journal-title":"Kinet. Catal."},{"key":"2026092106171854300_cit10","doi-asserted-by":"publisher","first-page":"1378","DOI":"10.1007\/s11172-017-1900-y","article-title":"Hydrogen\nSulfide as a Source of Hydrogen Production","volume":"66","author":"Startsev","year":"2017","journal-title":"Russ. Chem. Bull., Int. Ed."},{"key":"2026092106171854300_cit11","doi-asserted-by":"publisher","first-page":"1038","DOI":"10.1016\/j.ijhydene.2017.10.156","article-title":"Perovskite Catalysts for Hydrogen\nProduction from Hydrogen Sulfide","volume":"43","author":"Guldal","year":"2018","journal-title":"Int. J. Hydrogen\nEnergy"},{"key":"2026092106171854300_cit12","doi-asserted-by":"publisher","first-page":"387","DOI":"10.1016\/S0360-3199(01)00143-4","article-title":"Study of\nthe Reaction of High-Temperature H2S Decomposition on Metal\nOxides (\u03b3-Al2O3,\u03b1-Fe2O3,V2O5)","volume":"27","author":"Reshetenko","year":"2002","journal-title":"Int. J. Hydrogen Energy"},{"key":"2026092106171854300_cit13","doi-asserted-by":"publisher","first-page":"714","DOI":"10.1021\/acscatal.7b03123","article-title":"Constrained Growth\nof MoS2 Nanosheets within a Mesoporous Silica Shell and\nIts Effects on Defect Sites and Catalyst Stability for H2S Decomposition","volume":"8","author":"Kwok","year":"2018","journal-title":"ACS Catal."},{"key":"2026092106171854300_cit14","doi-asserted-by":"publisher","first-page":"234","DOI":"10.1080\/17415993.2015.1010533","article-title":"The Reaction Thermodynamics of Hydrogen Sulfide Decomposition\ninto Hydrogen and Diatomic Sulfur","volume":"36","author":"Startsev","year":"2015","journal-title":"J. Sulfur\nChem."},{"key":"2026092106171854300_cit15","doi-asserted-by":"publisher","first-page":"3943","DOI":"10.1021\/ie021012r","article-title":"Kinetic\nStudy of the Pyrolysis of H2S","volume":"42","author":"Binoist","year":"2003","journal-title":"Ind.\nEng. Chem. Res."},{"key":"2026092106171854300_cit16","doi-asserted-by":"publisher","first-page":"6662","DOI":"10.1016\/j.ijhydene.2016.03.053","article-title":"A Detailed\nReaction Mechanism for Hydrogen Production via Hydrogen Sulphide (H2S) Thermolysis and Oxidation","volume":"41","author":"Cong","year":"2016","journal-title":"Int. J.\nHydrogen Energy"},{"key":"2026092106171854300_cit17","doi-asserted-by":"publisher","first-page":"435","DOI":"10.1080\/17415993.2019.1588273","article-title":"Diatomic\nSulfur: A Mysterious Molecule","volume":"40","author":"Startsev","year":"2019","journal-title":"J. Sulfur Chem."},{"key":"2026092106171854300_cit18","doi-asserted-by":"publisher","first-page":"21184","DOI":"10.1039\/C8CP03071E","article-title":"Mononuclear Thorium\nHalide Clusters ThX4 (X = F, Cl):\nGas-Phase Hydrolysis Reactions","volume":"20","author":"Wang","year":"2018","journal-title":"Phys. Chem.\nChem. Phys."},{"key":"2026092106171854300_cit19","doi-asserted-by":"publisher","first-page":"940","DOI":"10.1002\/ejic.201701278","article-title":"Structural\nEvolution and Chemical Bonding of Di-Niobium Boride Clusters Nb2Bx\u2013\/0 (x = 1-6): Hexagonal Bipyramid\nNb2B6\u2013\/0 Species","volume":"2018","author":"Wang","year":"2018","journal-title":"Eur. J. Inorg. Chem."},{"key":"2026092106171854300_cit20","first-page":"497","article-title":"Probing Diverse Disulfur Ligands\nin the Mo2Sn\u2013\/0 (n = 4\u223c8)\nClusters: Structural Evolution\nand Chemical Bonding","volume":"37","author":"Zhang","year":"2018","journal-title":"Chin. J. Struct. Chem."},{"key":"2026092106171854300_cit21","doi-asserted-by":"publisher","first-page":"11499","DOI":"10.1039\/C5CP00529A","article-title":"The Reactivity of Stoichiometric\nTungsten Oxide Clusters Towards\nCarbon Monoxide: The Effects of Cluster Sizes and Charge States","volume":"17","author":"Lin","year":"2015","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026092106171854300_cit22","doi-asserted-by":"publisher","first-page":"76651","DOI":"10.1039\/C5RA11695C","article-title":"Catalytic\nOxidation of CO by N2O on Neutral Y2MO5 (M = Y, Al) Clusters: A Density Functional Theory Study","volume":"5","author":"Fang","year":"2015","journal-title":"RSC Adv."},{"key":"2026092106171854300_cit23","doi-asserted-by":"publisher","first-page":"5632","DOI":"10.1021\/jp309163c","article-title":"Probing\nthe Smallest Molecular Model of MoS2 Catalyst: S2 Units in the MoSn\u2013\/0 (n= 1\u20135)\nClusters","volume":"117","author":"Wang","year":"2013","journal-title":"J. Phys. Chem. A"},{"key":"2026092106171854300_cit24","doi-asserted-by":"publisher","first-page":"1243","DOI":"10.1007\/s10562-011-0670-7","article-title":"Cluster Structure and Reactions: Gaining Insights into\nCatalytic Processes","volume":"141","author":"Castleman","year":"2011","journal-title":"Catal. Lett."},{"key":"2026092106171854300_cit25","doi-asserted-by":"publisher","first-page":"10266","DOI":"10.1021\/jp2056267","article-title":"Hydrogenation\nReactions of Ethylene on Neutral Vanadium\nSulfide Clusters: Experimental and Theoretical Studies","volume":"115","author":"Yin","year":"2011","journal-title":"J. Phys. Chem. A"},{"key":"2026092106171854300_cit26","doi-asserted-by":"publisher","first-page":"711","DOI":"10.1002\/cctc.201000200","article-title":"Unifying Concepts in\nCatalysis","volume":"2","author":"Limberg","year":"2010","journal-title":"ChemCatChem"},{"key":"2026092106171854300_cit27","doi-asserted-by":"publisher","first-page":"18108","DOI":"10.1073\/pnas.0801539105","article-title":"Cluster Reactivity\nExperiments: Employing Mass Spectrometry to Investigate the Molecular\nLevel Details of Catalytic Oxidation Reactions","volume":"105","author":"Johnson","year":"2008","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"2026092106171854300_cit28","doi-asserted-by":"publisher","first-page":"10494","DOI":"10.1021\/acs.jpcc.9b02029","article-title":"Heterogeneous Single-Cluster\nCatalysts for Selective Semihydrogenation of Acetylene with Graphdiyne-Supported\nTriatomic Clusters","volume":"123","author":"Xing","year":"2019","journal-title":"J. Phys. Chem. C"},{"key":"2026092106171854300_cit29","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-018-03795-8","article-title":"Heterogeneous Fe3 Single-Cluster\nCatalyst for Ammonia\nSynthesis Via an Associative Mechanism","volume":"9","author":"Liu","year":"2018","journal-title":"Nat.\nCommun."},{"key":"2026092106171854300_cit30","doi-asserted-by":"publisher","first-page":"65","DOI":"10.1038\/s41570-018-0010-1","article-title":"Heterogeneous\nSingle-Atom Catalysis","volume":"2","author":"Wang","year":"2018","journal-title":"Nat. Rev. Chem."},{"key":"2026092106171854300_cit31","doi-asserted-by":"publisher","first-page":"3763","DOI":"10.1002\/asia.201901156","article-title":"Reductive Activation\nof Small Molecules by Anionic\nCoinage Metal Atoms and Clusters in the Gas Phase","volume":"14","author":"Muramatsu","year":"2019","journal-title":"Chem. - Asian J."},{"key":"2026092106171854300_cit32","doi-asserted-by":"publisher","first-page":"2603","DOI":"10.1021\/acs.accounts.8b00403","article-title":"Methane Activation\nby Gas Phase Atomic Clusters","volume":"51","author":"Zhao","year":"2018","journal-title":"Acc. Chem. Res."},{"key":"2026092106171854300_cit33","doi-asserted-by":"publisher","first-page":"248","DOI":"10.1038\/nchem.1853","article-title":"Building an Appropriate Active-Site\nMotif into a Hydrogen-Evolution Catalyst with Thiomolybdate [Mo3S13]2\u2013 Clusters","volume":"6","author":"Kibsgaard","year":"2014","journal-title":"Nat. Chem."},{"key":"2026092106171854300_cit34","doi-asserted-by":"publisher","first-page":"698","DOI":"10.1126\/science.1215868","article-title":"A Molecular MoS2 Edge Site Mimic for Catalytic\nHydrogen Generation","volume":"335","author":"Karunadasa","year":"2012","journal-title":"Science"},{"key":"2026092106171854300_cit35","doi-asserted-by":"crossref","DOI":"10.1201\/9781420007282","volume-title":"Comprehensive Handbook\nof Chemical Bond Energies","author":"Luo","year":"2007","edition":"1"},{"key":"2026092106171854300_cit36","doi-asserted-by":"publisher","first-page":"629","DOI":"10.1016\/S0920-5861(98)00497-0","article-title":"Transition\nMetals to Sulfur Binding Energies Relationship to Catalytic Activities\nin HDS: Back to Sabatier with First Principle Calculations","volume":"50","author":"Toulhoat","year":"1999","journal-title":"Catal. Today"},{"key":"2026092106171854300_cit37","doi-asserted-by":"publisher","first-page":"243","DOI":"10.1021\/i160068a002","article-title":"Catalytic Decomposition\nof Hydrogen Sulfide","volume":"17","author":"Fukuda","year":"1978","journal-title":"Ind. Eng. Chem. Fundam."},{"key":"2026092106171854300_cit38","doi-asserted-by":"publisher","first-page":"1372","DOI":"10.1063\/1.464304","article-title":"A New Mixing\nof Hartree-Fock and Local Density-Functional Theories","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"2026092106171854300_cit39","doi-asserted-by":"publisher","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","article-title":"Development\nof the Colle-Salvetti\nCorrelation-Energy Formula into a Functional of the Electron Density","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B"},{"key":"2026092106171854300_cit40","doi-asserted-by":"publisher","first-page":"11623","DOI":"10.1021\/j100096a001","article-title":"Ab Initio Calculation\nof Vibrational Absorption and Circular Dichroism Spectra Using Density\nFunctional Force Fields","volume":"98","author":"Stephens","year":"1994","journal-title":"J. Phys. Chem. A"},{"key":"2026092106171854300_cit41","doi-asserted-by":"publisher","first-page":"1456","DOI":"10.1002\/jcc.21759","article-title":"Effect of the Damping\nFunction in\nDispersion Corrected Density Functional Theory","volume":"32","author":"Grimme","year":"2011","journal-title":"J. Comput. Chem."},{"key":"2026092106171854300_cit42","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344","article-title":"A Consistent and Accurate\nAb Initio Parametrization of Density Functional Dispersion Correction\n(DFT-D) for the 94 Elements H-Pu","volume":"132","author":"Grimme","year":"2010","journal-title":"J. Chem. Phys."},{"key":"2026092106171854300_cit43","unstructured":"The DFT-D3 Program is Available on the Prof. Grimme Research Website. https:\/\/www.chemie.uni-bonn.de\/pctc\/mulliken-center\/grimme\/research."},{"key":"2026092106171854300_cit44","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H.; Li, X.; Caricato, M.; Marenich, A. V.; Bloino, J.; Janesko, B. G.; Gomperts, R.; Mennucci, B.; Hratchian, H. P.; Ortiz, J. V.; Izmaylov, A. F.; Sonnenberg, J. L.; Williams-Young, D.; Ding, F.; Lipparini, F.; Egidi, F.; Goings, J.; Peng, B.; Petrone, A.; Henderson, T.; Ranasinghe, D.; Zakrzewski, V. G.; Gao, J.; Rega, N.; Zheng, G.; Liang, W.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Throssell, K.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M. J.; Heyd, J. J.; Brothers, E. N.; Kudin, K. N.; Staroverov, V. N.; Keith, T. A.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A. P.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Millam, J. M.; Klene, M.; Adamo, C.; Cammi, R.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Farkas, O.; Foresman, J. B.; Fox, D. J.\n          Gaussian 16, revision A.03; Gaussian, Inc.: Wallingford CT, 2016."},{"key":"2026092106171854300_cit45","doi-asserted-by":"publisher","first-page":"123","DOI":"10.1007\/BF01114537","article-title":"Energy-Adjusted Ab Initio Pseudopotentials for the\nSecond and Third Row Transition Elements","volume":"77","author":"Andrae","year":"1990","journal-title":"Theor.\nChim. Acta"},{"key":"2026092106171854300_cit46","unstructured":"Ku\u0308chle, W.; Dolg, M.; Stoll, H.; Preuss, H.\n          Pseudopotentials of the Stuttgart\/Dresden\nGroup; Stuttgart ECP. http:\/\/www.tc.uni-koeln.de\/PP\/index.en.html (revision August 19, 2014)."},{"key":"2026092106171854300_cit47","doi-asserted-by":"publisher","first-page":"1045","DOI":"10.1021\/ci600510j","article-title":"Basis Set Exchange:\nA Community Database for Computational Sciences","volume":"47","author":"Schuchardt","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"2026092106171854300_cit48","doi-asserted-by":"publisher","first-page":"1571","DOI":"10.1002\/(SICI)1096-987X(199610)17:13&lt;1571::AID-JCC9&gt;3.0.CO;2-P","article-title":"The Role of\nDatabases in Support of Computational Chemistry Calculations","volume":"17","author":"Feller","year":"1996","journal-title":"J. Comput. Chem."},{"key":"2026092106171854300_cit49","doi-asserted-by":"publisher","first-page":"3408","DOI":"10.1063\/1.1337864","article-title":"Correlation\nConsistent Valence Basis Sets for Use with\nthe Stuttgart\u2013Dresden\u2013Bonn Relativistic Effective Core\nPotentials: The Atoms Ga\u2013Kr and In\u2013Xe","volume":"114","author":"Martin","year":"2001","journal-title":"J. Chem. Phys."},{"key":"2026092106171854300_cit50","doi-asserted-by":"publisher","first-page":"1007","DOI":"10.1063\/1.456153","article-title":"Gaussian Basis Sets for Use in Correlated Molecular\nCalculations. I. The Atoms Boron through Neon and Hydrogen","volume":"90","author":"Dunning","year":"1989","journal-title":"J. Chem. Phys."},{"key":"2026092106171854300_cit51","doi-asserted-by":"publisher","first-page":"1358","DOI":"10.1063\/1.464303","article-title":"Gaussian Basis Sets for Use in Correlated\nMolecular Calculations. III. The Atoms Aluminum through Argon","volume":"98","author":"Woon","year":"1993","journal-title":"J. Chem. Phys."},{"key":"2026092106171854300_cit52","doi-asserted-by":"publisher","first-page":"1964","DOI":"10.1021\/jp909676s","article-title":"Tetratungsten\nOxide Clusters W4On\u2013\/0 (n=\n10\u201313): Structural Evolution and Chemical Bonding","volume":"114","author":"Wang","year":"2010","journal-title":"J. Phys. Chem. A"},{"key":"2026092106171854300_cit53","doi-asserted-by":"publisher","first-page":"5958","DOI":"10.1021\/jp102439v","article-title":"On the\nElectronic and Structural Properties of Tri-Niobium Oxide Clusters\nNb3On\u2013 (n = 3\u2013 8):\nPhotoelectron Spectroscopy and Density Functional Calculations","volume":"114","author":"Chen","year":"2010","journal-title":"J. Phys. Chem. A"},{"key":"2026092106171854300_cit54","doi-asserted-by":"publisher","first-page":"9804","DOI":"10.1021\/jp905478w","article-title":"Structural Evolution,\nSequential Oxidation, and Chemical Bonding in Tritantalum Oxide Clusters:\nTa3On\u2013 and Ta3On (n = 1\u2013 8)","volume":"113","author":"Zhai","year":"2009","journal-title":"J. Phys. Chem. A"},{"key":"2026092106171854300_cit55","doi-asserted-by":"publisher","first-page":"3866","DOI":"10.1021\/jp809945n","article-title":"Probing the Electronic\nand Structural Properties of the Niobium Trimer Cluster and Its Mono-\nand Dioxides: Nb3On\u2013 and Nb3On (n = 0-2)","volume":"113","author":"Zhai","year":"2009","journal-title":"J. Phys. Chem.\nA"},{"key":"2026092106171854300_cit56","doi-asserted-by":"publisher","first-page":"10962","DOI":"10.1021\/jp806166h","article-title":"On the Electronic\nStructure and Chemical Bonding in the Tantalum Trimer Cluster","volume":"112","author":"Wang","year":"2008","journal-title":"J. Phys. Chem. A"},{"key":"2026092106171854300_cit57","volume-title":"CRC Handbook of Chemistry\nand Physics","author":"Lide","year":"2008","edition":"89"},{"key":"2026092106171854300_cit58","unstructured":"Werner, H.-J.; Knowles, P. J.; Manby, F. R.; Schu\u0308tz, M.; Celani, P.; Knizia, G.; Korona, T.; Lindh, R.; Mitrushenkov, A.; Rauhut, G.; Adler, T. B.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Goll, E.; Hampel, C.; Hesselmann, A.; Hetzer, G.; Hrenar, T.; Jansen, G.; Ko\u0308ppl, C.; Liu, Y.; Lloyd, A. W.; Mata, R. A.; May, A. J.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nicklass, A.; O\u2019Neill, D. P.; Palmieri, P.; Pflu\u0308ger, K.; Pitzer, R.; Reiher, M.; Shiozaki, T.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Wang, M.; Wolf, A.\n          MOLPRO, version 2010.1, a package of ab initio\nprograms. http:\/\/www.molpro.net, 2010."}],"container-title":["ACS Omega"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acsomega.0c01430","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/5\/22\/13324\/67808049\/acsomega.0c01430.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/5\/22\/13324\/67808049\/acsomega.0c01430.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,21]],"date-time":"2026-09-21T10:47:21Z","timestamp":1789987641000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/acsodf\/article\/5\/22\/13324\/1609077\/Exploring-the-Reaction-Mechanism-of-H2S"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,5,28]]},"references-count":58,"journal-issue":{"issue":"22","published-online":{"date-parts":[[2020,5,28]]},"published-print":{"date-parts":[[2020,6,9]]}},"URL":"https:\/\/doi.org\/10.1021\/acsomega.0c01430","relation":{},"ISSN":["2470-1343"],"issn-type":[{"value":"2470-1343","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,5,28]]}}}